new BindingDB logo
myBDB logout

BDBM50055065 CHEMBL3323512

SMILES: CN1CCN(C2C(CCCC12)N1CCC(O)C1)C(=O)Cc1ccc(Cl)c(Cl)c1

InChI Key: InChIKey=CMXMFMTUSBCGOU-UHFFFAOYNA-N

Data: 4 KI  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50055065   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50055065
PNG
(CHEMBL3323512)
Show SMILES CN1CCN(C2C(CCCC12)N1CCC(O)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C21H29Cl2N3O2/c1-24-9-10-26(20(28)12-14-5-6-16(22)17(23)11-14)21-18(24)3-2-4-19(21)25-8-7-15(27)13-25/h5-6,11,15,18-19,21,27H,2-4,7-10,12-13H2,1H3
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
5.40n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis


J Med Chem 57: 6845-60 (2014)


Article DOI: 10.1021/jm500940q
BindingDB Entry DOI: 10.7270/Q2G73GDP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50055065
PNG
(CHEMBL3323512)
Show SMILES CN1CCN(C2C(CCCC12)N1CCC(O)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C21H29Cl2N3O2/c1-24-9-10-26(20(28)12-14-5-6-16(22)17(23)11-14)21-18(24)3-2-4-19(21)25-8-7-15(27)13-25/h5-6,11,15,18-19,21,27H,2-4,7-10,12-13H2,1H3
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
49n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis


J Med Chem 57: 6845-60 (2014)


Article DOI: 10.1021/jm500940q
BindingDB Entry DOI: 10.7270/Q2G73GDP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50055065
PNG
(CHEMBL3323512)
Show SMILES CN1CCN(C2C(CCCC12)N1CCC(O)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C21H29Cl2N3O2/c1-24-9-10-26(20(28)12-14-5-6-16(22)17(23)11-14)21-18(24)3-2-4-19(21)25-8-7-15(27)13-25/h5-6,11,15,18-19,21,27H,2-4,7-10,12-13H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
818n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membranes


J Med Chem 57: 6845-60 (2014)


Article DOI: 10.1021/jm500940q
BindingDB Entry DOI: 10.7270/Q2G73GDP
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50055065
PNG
(CHEMBL3323512)
Show SMILES CN1CCN(C2C(CCCC12)N1CCC(O)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C21H29Cl2N3O2/c1-24-9-10-26(20(28)12-14-5-6-16(22)17(23)11-14)21-18(24)3-2-4-19(21)25-8-7-15(27)13-25/h5-6,11,15,18-19,21,27H,2-4,7-10,12-13H2,1H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
6.00E+3n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis


J Med Chem 57: 6845-60 (2014)


Article DOI: 10.1021/jm500940q
BindingDB Entry DOI: 10.7270/Q2G73GDP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50055065
PNG
(CHEMBL3323512)
Show SMILES CN1CCN(C2C(CCCC12)N1CCC(O)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C21H29Cl2N3O2/c1-24-9-10-26(20(28)12-14-5-6-16(22)17(23)11-14)21-18(24)3-2-4-19(21)25-8-7-15(27)13-25/h5-6,11,15,18-19,21,27H,2-4,7-10,12-13H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 79n/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in HEK-293 cells assessed as stimulation of [35S]-GTPgammaS binding after 30 mins by liquid...


J Med Chem 57: 6845-60 (2014)


Article DOI: 10.1021/jm500940q
BindingDB Entry DOI: 10.7270/Q2G73GDP
More data for this
Ligand-Target Pair